2-amino-4-cyclohex-2-en-1-ylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile

C12H14N4S2 — CID 2962002

IUPAC2-amino-4-cyclohex-2-en-1-ylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SC2C=CCCC2)c1C#N
InChIInChI=1S/C12H14N4S2/c1-17-10-9(7-13)11(16-12(14)15-10)18-8-5-3-2-4-6-8/h3,5,8H,2,4,6H2,1H3,(H2,14,15,16)
InChIKeyOYWVPSXAHQCPMB-UHFFFAOYSA-N
MW278.41 g/mol
LogP2.85
Rot. Bonds3

About 2-amino-4-cyclohex-2-en-1-ylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile

2-amino-4-cyclohex-2-en-1-ylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 2962002) has the molecular formula C12H14N4S2 and a molecular weight of 278.41 g/mol. Its IUPAC name is 2-amino-4-cyclohex-2-en-1-ylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-cyclohex-2-en-1-ylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID2962002
Molecular FormulaC12H14N4S2
Molecular Weight278.41 g/mol
Exact Mass278.07
IUPAC Name2-amino-4-cyclohex-2-en-1-ylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SC2C=CCCC2)c1C#N
InChIInChI=1S/C12H14N4S2/c1-17-10-9(7-13)11(16-12(14)15-10)18-8-5-3-2-4-6-8/h3,5,8H,2,4,6H2,1H3,(H2,14,15,16)
InChIKeyOYWVPSXAHQCPMB-UHFFFAOYSA-N
XLogP2.85
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Amino-4-methylthio-6-prop-2-enylthiopyrimidine-5-carbonitrile
CID 4534985
4-Amino-2-hexylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
CID 10902084
4-Amino-2-(butylthio)-6-(methylthio)pyrimidine-5-carbonitrile
CID 11207546
4-Amino-2-ethylsulfanyl-6-methylsulfanyl-pyrimidine-5-carbonitrile
CID 11447482
4-Amino-6-methylsulfanyl-2-propylsulfanylpyrimidine-5-carbonitrile
CID 141412377
4-Amino-6-methylsulfanyl-2-pentylsulfanylpyrimidine-5-carbonitrile
CID 141412378
2-amino-4-[(1S)-cyclohex-2-en-1-yl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
CID 667934
2-amino-4-[(1R)-cyclohex-2-en-1-yl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
CID 667935
2-Amino-4-(ethylsulfanyl)-6-(methylsulfanyl)-5-pyrimidinecarbonitrile
CID 950046
2-Amino-4-[(cyanomethyl)sulfanyl]-6-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 1714108
2-Amino-4-(2-methylprop-2-enylsulfanyl)-6-methylsulfanylpyrimidine-5-carbonitrile
CID 3387158
2-Amino-4-decylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
CID 3387230

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyclohex-2-en-1-ylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-cyclohex-2-en-1-ylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile (CID 2962002) is 2-amino-4-cyclohex-2-en-1-ylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-cyclohex-2-en-1-ylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-cyclohex-2-en-1-ylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(N)nc(SC2C=CCCC2)c1C#N.
What is the InChIKey of 2-amino-4-cyclohex-2-en-1-ylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is OYWVPSXAHQCPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S2/c1-17-10-9(7-13)11(16-12(14)15-10)18-8-5-3-2-4-6-8/h3,5,8H,2,4,6H2,1H3,(H2,14,15,16).
What are the key properties of 2-amino-4-cyclohex-2-en-1-ylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
2-amino-4-cyclohex-2-en-1-ylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 278.41 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyclohex-2-en-1-ylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2962002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).